ethyl 3-[2,6-difluoro-3-(propylsulfinylamino)phenyl]sulfanylpropanoate

C14H19F2NO3S2 — CID 135248881

IUPACethyl 3-[2,6-difluoro-3-(propylsulfinylamino)phenyl]sulfanylpropanoate
SMILESCCCS(=O)Nc1ccc(F)c(SCCC(=O)OCC)c1F
InChIInChI=1S/C14H19F2NO3S2/c1-3-9-22(19)17-11-6-5-10(15)14(13(11)16)21-8-7-12(18)20-4-2/h5-6,17H,3-4,7-9H2,1-2H3
InChIKeyVZRHVIUDVQAEDI-UHFFFAOYSA-N
MW351.44 g/mol
LogP3.50
Rot. Bonds9

About ethyl 3-[2,6-difluoro-3-(propylsulfinylamino)phenyl]sulfanylpropanoate

ethyl 3-[2,6-difluoro-3-(propylsulfinylamino)phenyl]sulfanylpropanoate (PubChem CID 135248881) has the molecular formula C14H19F2NO3S2 and a molecular weight of 351.44 g/mol. Its IUPAC name is ethyl 3-[2,6-difluoro-3-(propylsulfinylamino)phenyl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-[2,6-difluoro-3-(propylsulfinylamino)phenyl]sulfanylpropanoate
PubChem CID135248881
Molecular FormulaC14H19F2NO3S2
Molecular Weight351.44 g/mol
Exact Mass351.08
IUPAC Nameethyl 3-[2,6-difluoro-3-(propylsulfinylamino)phenyl]sulfanylpropanoate
SMILESCCCS(=O)Nc1ccc(F)c(SCCC(=O)OCC)c1F
InChIInChI=1S/C14H19F2NO3S2/c1-3-9-22(19)17-11-6-5-10(15)14(13(11)16)21-8-7-12(18)20-4-2/h5-6,17H,3-4,7-9H2,1-2H3
InChIKeyVZRHVIUDVQAEDI-UHFFFAOYSA-N
XLogP3.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[2,6-difluoro-3-(propylsulfinylamino)phenyl]sulfanylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2,6-difluoro-3-(propylsulfinylamino)phenyl]sulfanylpropanoate?
The IUPAC name of ethyl 3-[2,6-difluoro-3-(propylsulfinylamino)phenyl]sulfanylpropanoate (CID 135248881) is ethyl 3-[2,6-difluoro-3-(propylsulfinylamino)phenyl]sulfanylpropanoate.
What is the SMILES notation for ethyl 3-[2,6-difluoro-3-(propylsulfinylamino)phenyl]sulfanylpropanoate?
The canonical SMILES for ethyl 3-[2,6-difluoro-3-(propylsulfinylamino)phenyl]sulfanylpropanoate is CCCS(=O)Nc1ccc(F)c(SCCC(=O)OCC)c1F.
What is the InChIKey of ethyl 3-[2,6-difluoro-3-(propylsulfinylamino)phenyl]sulfanylpropanoate?
The InChIKey is VZRHVIUDVQAEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO3S2/c1-3-9-22(19)17-11-6-5-10(15)14(13(11)16)21-8-7-12(18)20-4-2/h5-6,17H,3-4,7-9H2,1-2H3.
What are the key properties of ethyl 3-[2,6-difluoro-3-(propylsulfinylamino)phenyl]sulfanylpropanoate?
ethyl 3-[2,6-difluoro-3-(propylsulfinylamino)phenyl]sulfanylpropanoate has a molecular weight of 351.44 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2,6-difluoro-3-(propylsulfinylamino)phenyl]sulfanylpropanoate is sourced from PubChem (CID 135248881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).